Back to Search
N-(1,4,5,6-Tetrahydro-4,6-Dioxo-2-Pyrimidinyl)Cyanamide
CAS: 55067-10-2 | C5H4N4O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
55067-10-2
Molecular Formula:
C5H4N4O2
Molecular Weight:
152.113 g/mol
Names and Synonyms:
N-(1,4,5,6-Tetrahydro-4,6-Dioxo-2-Pyrimidinyl)Cyanamide
Cyanoiminobarbituric acid
N-(1,4,5,6-Tetrahydro-4,6-dioxo-2-pyrimidinyl)cyanamide
2-Pyrimidinecarbamonitrile, 4,6-dihydroxy-
Cyanamide, (1,4,5,6-tetrahydro-4,6-dioxo-2-pyrimidinyl)-
Cyanamide, N-(1,4,5,6-tetrahydro-4,6-dioxo-2-pyrimidinyl)-
Identifiers:
SMILES:
N#CN=C1N=C(O)CC(O)=N1
InChI:
InChI=1S/C5H4N4O2/c6-2-7-5-8-3(10)1-4(11)9-5/h1H2,(H2,7,8,9,10,11)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Category | Property | Value | Source |
|---|---|---|---|
| Physical Properties | molecular_mass | 152.11 g/mol | Legacy Database |
| cas-canonical-smile | N#CNC1=NC(=O)CC(=O)N1 | Legacy Database | |
| cas-inchi | InChI=1S/C5H4N4O2/c6-2-7-5-8-3(10)1-4(11)9-5/h1H2,(H2,7,8,9,10,11) | Legacy Database | |
| cas-inchi-key | InChIKey=JCHNBNRIALLIDT-UHFFFAOYSA-N | Legacy Database | |
| cas-name | N-(1,4,5,6-Tetrahydro-4,6-dioxo-2-pyrimidinyl)cyanamide | Legacy Database | |
| LogP | 0.14017999999999997 | RDKit | |
| Molecular | Molecular Weight | 152.113 g/mol | RDKit |
| Exact | Exact Molecular Weight | 152.033425368 g/mol | RDKit |
| Heavy | Heavy Atom Count | 11 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit | |
| Rotatable | Rotatable Bonds | 0 count | RDKit |
| Aromatic | Aromatic Ring Count | 0 count | RDKit |
| Topological | Topological Polar Surface Area | 101.33 Ų | RDKit |
| Molar | Molar Refractivity | 37.79259999999999 | RDKit |
